Fixed execution of packmol in relative path.

materialsproject / pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

https://pymatgen.org

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Fixed execution of packmol in relative path. #4145

Closed davidwaroquiers closed 4 weeks ago

davidwaroquiers commented 4 weeks ago

Summary

Major changes:

fix 1: One could not do packmol_input_set.run("randomdirectory"). Code would fail.

This PR fixes this small issue. Added (actually adapted) a unit test to make sure it continues to work.

shyuep commented 4 weeks ago

Thanks.